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AURORAFEINCHEMIE-ZINC03259287

 MMsINC code: MMs00455810
Type: Neutral
Formula: C23H21ClN2O3
SMILES:   Clc1ccccc1C(=O)NC(C(=O)Nc1ccc(OCc2ccccc2)cc1)C
InChI:   InChI=1/C23H21ClN2O3/c1-16(25-23(28)20-9-5-6-10-21(20)24)22(27)26-18-11-13-19(14-12-18)29-15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3,(H,25,28)(H,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.885 g/mol  logS: -6.40722  SlogP: 4.9424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244339  Sterimol/B1: 2.29642  Sterimol/B2: 2.37605  Sterimol/B3: 4.57657
  Sterimol/B4: 7.603  Sterimol/L: 22.7411 
 
 Surface and Volume Properties
  Accessible surface: 710.157  Positive charged surface: 379.321  Negative charged surface: 330.836  Volume: 384.5
  Hydrophobic surface: 622.185  Hydrophilic surface: 87.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.